ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate

C13H14N4O3S — CID 135970719

IUPACethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(N)ccc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O3S/c1-2-20-12(19)8-5-7(14)3-4-9(8)21-13-16-10(15)6-11(18)17-13/h3-6H,2,14H2,1H3,(H3,15,16,17,18)
InChIKeyIUPJKWDSYGDZIE-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.26
Rot. Bonds4

About ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate

ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate (PubChem CID 135970719) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
PubChem CID135970719
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(N)ccc1Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C13H14N4O3S/c1-2-20-12(19)8-5-7(14)3-4-9(8)21-13-16-10(15)6-11(18)17-13/h3-6H,2,14H2,1H3,(H3,15,16,17,18)
InChIKeyIUPJKWDSYGDZIE-UHFFFAOYSA-N
XLogP1.26
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
The IUPAC name of ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate (CID 135970719) is ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
The canonical SMILES for ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate is CCOC(=O)c1cc(N)ccc1Sc1nc(N)cc(=O)[nH]1.
What is the InChIKey of ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
The InChIKey is IUPJKWDSYGDZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-20-12(19)8-5-7(14)3-4-9(8)21-13-16-10(15)6-11(18)17-13/h3-6H,2,14H2,1H3,(H3,15,16,17,18).
What are the key properties of ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate?
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate has a molecular weight of 306.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate is sourced from PubChem (CID 135970719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).